The simulation of interface structure, energy and electronic properties of TaN/ReB2 multilayers using first-principles

Interface structure of TaN/ReB2 multilayers was investigated using first-principles based on density functional theory (DFT). The hexagonal TaN and hexagonal ReB2 were chosen in this paper, and nine different interfaces of TaN(100)/ReB2(001) were chosen to calculate the interface energy, taking into account both N- and Ta-terminations. The interfacial electronic properties including charge density distribution, states of density (DOS) and Mulliken population were simulated to determine the nature of interface bonding. The results showed that B-N interface had the strongest bonding combined covalent bonding. The Re-N2 interface was the most stable interface. Meanwhile, Mulliken population and number of electrons of interface were calculated to predict the mechanical properties of monolithic TaN and ReB2 coatings and TaN/ReB2 multilayers.